(2R)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile

C16H16N2OS2 — CID 96996365

IUPAC(2R)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
SMILESCCc1nc([C@H](C#N)C(=O)c2cc3c(s2)CCC3)sc1C
InChIInChI=1S/C16H16N2OS2/c1-3-12-9(2)20-16(18-12)11(8-17)15(19)14-7-10-5-4-6-13(10)21-14/h7,11H,3-6H2,1-2H3/t11-/m1/s1
InChIKeyCHLVCVGUIBKULV-LLVKDONJSA-N
MW316.45 g/mol
LogP4.05
Rot. Bonds4

About (2R)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile

(2R)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile (PubChem CID 96996365) has the molecular formula C16H16N2OS2 and a molecular weight of 316.45 g/mol. Its IUPAC name is (2R)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2R)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
PubChem CID96996365
Molecular FormulaC16H16N2OS2
Molecular Weight316.45 g/mol
Exact Mass316.07
IUPAC Name(2R)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
SMILESCCc1nc([C@H](C#N)C(=O)c2cc3c(s2)CCC3)sc1C
InChIInChI=1S/C16H16N2OS2/c1-3-12-9(2)20-16(18-12)11(8-17)15(19)14-7-10-5-4-6-13(10)21-14/h7,11H,3-6H2,1-2H3/t11-/m1/s1
InChIKeyCHLVCVGUIBKULV-LLVKDONJSA-N
XLogP4.05
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 71888724
(2R)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxo-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propanenitrile
CID 97059088
3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxo-2-phenylpropanenitrile
CID 43333811
3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43156947
2-(4-chlorophenyl)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxopropanenitrile
CID 43334167
3-oxo-2-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile
CID 43333780
3-oxo-2-pyridin-3-yl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile
CID 80523478
2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)propanedinitrile
CID 79169023
3-methyl-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)butanenitrile
CID 61312981
(2R)-2-cyano-N,N-diethyl-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-oxopropanamide
CID 98305950
3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 75404794
(2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxopropanenitrile
CID 136783619

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The IUPAC name of (2R)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile (CID 96996365) is (2R)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for (2R)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The canonical SMILES for (2R)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile is CCc1nc([C@H](C#N)C(=O)c2cc3c(s2)CCC3)sc1C.
What is the InChIKey of (2R)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The InChIKey is CHLVCVGUIBKULV-LLVKDONJSA-N. The full InChI is InChI=1S/C16H16N2OS2/c1-3-12-9(2)20-16(18-12)11(8-17)15(19)14-7-10-5-4-6-13(10)21-14/h7,11H,3-6H2,1-2H3/t11-/m1/s1.
What are the key properties of (2R)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
(2R)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile has a molecular weight of 316.45 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 96996365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).